[[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid

C28H39F3N6O6S — CID 87852696

About [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid

[[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid (PubChem CID 87852696) has the molecular formula C28H39F3N6O6S and a molecular weight of 644.72 g/mol. Its IUPAC name is [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
• PubChem CID: 87852696
• Molecular Formula: C28H39F3N6O6S
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.26
• IUPAC Name: [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
• SMILES: CC(=O)Nc1nc(CCc2ccc(NC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)c(CN(C)C(=O)C(F)(F)F)s1
• InChI: InChI=1S/C28H39F3N6O6S/c1-16(38)32-22-34-19(20(44-22)15-35(8)21(39)28(29,30)31)14-11-17-9-12-18(13-10-17)33-23(36(24(40)41)26(2,3)4)37(25(42)43)27(5,6)7/h9-10,12-13,23,33H,11,14-15H2,1-8H3,(H,40,41)(H,42,43)(H,32,34,38)
• InChIKey: XLJXOBQJZWVDOO-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 155.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?

The IUPAC name of [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid (CID 87852696) is [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid.

What is the SMILES notation for [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?

The canonical SMILES for [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid is CC(=O)Nc1nc(CCc2ccc(NC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)c(CN(C)C(=O)C(F)(F)F)s1.

What is the InChIKey of [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?

The InChIKey is XLJXOBQJZWVDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N6O6S/c1-16(38)32-22-34-19(20(44-22)15-35(8)21(39)28(29,30)31)14-11-17-9-12-18(13-10-17)33-23(36(24(40)41)26(2,3)4)37(25(42)43)27(5,6)7/h9-10,12-13,23,33H,11,14-15H2,1-8H3,(H,40,41)(H,42,43)(H,32,34,38).

What are the key properties of [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?

[[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid has a molecular weight of 644.72 g/mol, XLogP of 5.66, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid is sourced from PubChem (CID 87852696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).